5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid

C25H24Cl2N2O4 — CID 4727944

IUPAC5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1
InChIInChI=1S/C25H24Cl2N2O4/c26-19-3-1-17(2-4-19)16-33-24-8-5-20(27)13-18(24)15-28-21-6-7-23(22(14-21)25(30)31)29-9-11-32-12-10-29/h1-8,13-14,28H,9-12,15-16H2,(H,30,31)
InChIKeyXQZNQXKPVCNCFI-UHFFFAOYSA-N
MW487.38 g/mol
LogP5.72
Rot. Bonds8

About 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid

5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 4727944) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID4727944
Molecular FormulaC25H24Cl2N2O4
Molecular Weight487.38 g/mol
Exact Mass486.11
IUPAC Name5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1
InChIInChI=1S/C25H24Cl2N2O4/c26-19-3-1-17(2-4-19)16-33-24-8-5-20(27)13-18(24)15-28-21-6-7-23(22(14-21)25(30)31)29-9-11-32-12-10-29/h1-8,13-14,28H,9-12,15-16H2,(H,30,31)
InChIKeyXQZNQXKPVCNCFI-UHFFFAOYSA-N
XLogP5.72
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727900
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
4-[(5-chloro-2-morpholin-4-ylphenyl)methylamino]pyridine-2-carboxamide
CID 167918382
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66542557
methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2039329

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (CID 4727944) is 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1.
What is the InChIKey of 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is XQZNQXKPVCNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c26-19-3-1-17(2-4-19)16-33-24-8-5-20(27)13-18(24)15-28-21-6-7-23(22(14-21)25(30)31)29-9-11-32-12-10-29/h1-8,13-14,28H,9-12,15-16H2,(H,30,31).
What are the key properties of 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 487.38 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 4727944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).